#!/usr/bin/env python
# -*- coding: utf-8 -*-
bonds = {
    'C-C': 4,
    'C-H': 8,
    'C=C': 3,
}

externalSymmetry = 1

spinMultiplicity = 1

opticalIsomers = 1

energy = {
    'CBS-QB3': Log('TolueneEnergy.log')
}

geometry = Log('TolueneFreq.log')

frequencies = Log('TolueneFreq.log')

rotors = [HinderedRotorClassicalND(calcPath='TolueneRot1.log', pivots=[[3,12]], tops=[[12,13,14,15]], sigmas=[6], semiclassical=True)]
